2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate

C28H38F2O4S2 — CID 118909117

IUPAC2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2
InChIInChI=1S/C28H38F2O4S2/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3
InChIKeyAPCPLTGENCWGKW-UHFFFAOYSA-N
MW540.74 g/mol
LogP6.32
Rot. Bonds6

About 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate

2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118909117) has the molecular formula C28H38F2O4S2 and a molecular weight of 540.74 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
PubChem CID118909117
Molecular FormulaC28H38F2O4S2
Molecular Weight540.74 g/mol
Exact Mass540.22
IUPAC Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2
InChIInChI=1S/C28H38F2O4S2/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3
InChIKeyAPCPLTGENCWGKW-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
CID 159868214
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;pentakis(triphenylsulfanium)
CID 158526388
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909115
[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909104
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118261371
2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 118261407
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163846189
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate (CID 118909117) is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)S1)C(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is APCPLTGENCWGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O4S2/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3.
What are the key properties of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118909117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).